101 results about "Density functional theory" patented technology

The invention belongs to the field of computational chemistry, and particularly relates to a multi-parameter collaborative dynamic screening method for adsorbed species on the surface of a catalyst. Comprising the following steps that an initial crystal structure is constructed and optimized through VESTA software, and a stable crystal structure model is obtained through density functional theory optimization; integrating working condition parameters such as a solvent, pH and potential, and drawing a Bayer diagram to label adsorption species and a mapping relation; and calculating a zero charge point and capacitance to obtain electrochemical parameters, and determining stable adsorption species under actual reaction through constant potential molecular dynamics simulation. According to the scheme, a deep structure-activity relationship between an active site structure and catalytic activity under a working condition is established through integration of all working condition parameters, labeling of adsorption species by a Boubye diagram, constant potential molecular dynamics simulation and the like; the problems that a systematic method combined with actual working condition parameters is lacked in prediction of the adsorbed substances on the surface of the catalyst, and real adsorbed species are difficult to accurately screen are solved, and accurate capture and efficient screening are achieved.

The invention discloses a method for exploring a heterogeneous catalytic reaction network based on a deep potential energy surface model, and the method comprises the steps: carrying out the accurate prediction of the free energy change of all possible element reactions on a catalyst through the combination of transfer learning and a density functional theory, and constructing a reaction network diagram based on a graph theory method; an improved Dijkstra method is used for searching a reaction network diagram to determine a reaction mechanism, and the selectivity of the catalyst is explored based on a Markov chain method. According to the technical scheme provided by the invention, when the CO2 reduction reaction mechanism on the monatomic alloy is explored, the prediction error MAE of the electron energy of each intermediate is only 0.16 eV, the calculated amount is reduced by 90%, the dominant path of the CO2 reduction reaction is visually displayed, and a new normal form is provided for complex mechanism exploration and catalyst screening.

The invention provides a performance prediction method for a hafnium oxide semiconductor material structure, and relates to the technical field of semiconductor material research and development. The method comprises the following steps: performing global search in an Hf-O binary system by using crystal structure prediction software, determining the most stable two-dimensional Hf2O4 crystal structure, and further confirming the crystal configuration through structure optimization; calculating an Hf2O4 crystal structure by using density functional theory calculation software, and evaluating the dynamic, thermodynamic and mechanical stability of Hf2O4 by using a calculation result system; the electronic property of the Hf2O4 is obtained through further deep calculation, and the structural stability and semiconductor characteristics of the Hf2O4 are verified. According to the invention, through the first principle and the evolutionary algorithm calculation, the simulation calculation is used to replace the traditional trial-and-error experiment, and the novel semiconductor material with high reliability can be efficiently explored; a theoretical basis is provided for the design of a novel high-performance semiconductor material in advanced chip manufacturing, the research and development period can be expected to be remarkably shortened, and the cost can be reduced.

The invention discloses a method and system for predicting stainless steel corrosion in different soil environments and a medium, and belongs to the technical field of metal corrosion prediction.The method comprises the following steps that multivariate environment data are collected; obtaining macroscopic corrosion characteristic parameters of the stainless steel in the soil simulation solution through electrochemical testing; acquiring microscopic corrosion characteristics of the stainless steel; calculating and obtaining stainless steel microscopic corrosion theoretical parameters based on a density functional theory; carrying out normalization and feature extraction on the feature parameters, and constructing a multi-dimensional feature vector; constructing a coupling prediction model of the multi-layer perceptron and support vector regression; and performing error reverse correction on the model based on actually measured data, and outputting a stainless steel corrosion rate predicted value. According to the method, a corrosion mechanism is disclosed from an atomic scale through density functional theory calculation, and a coupling prediction model of a multi-layer perceptron and support vector regression is constructed through multi-source data, so that the prediction precision is improved.

The invention relates to the technical field of pharmaceutical analysis, and discloses a method for monitoring a baicalein-betaine eutectic process based on terahertz spectroscopy, and the method comprises the following steps: mixing and ball-milling baicalein and betaine to obtain powder samples, collecting the powder samples with different ball-milling times, drying, mixing with a dispersing agent, tabletting, and drying to obtain the baicalein-betaine eutectic crystal. The method comprises the following steps: measuring spectral data by using terahertz time-domain spectroscopy equipment, selecting a characteristic peak and tracking intensity change to obtain a curve, carrying out nonlinear fitting on the curve, obtaining a molecular vibration mode through a density functional theory, and analyzing the eutectic process by combining the two modes. The terahertz spectrum technology is combined with theoretical calculation, complete analysis of the baicalein-betaine eutectic process from macrodynamics monitoring to microcosmic molecular action mechanism analysis is achieved, and an effective means is provided for eutectic formation research and process optimization.

The invention discloses a method and system for simulating the operating environment of a hydrogen energy reaction kettle, and the method comprises the steps: building a multi-scale simulation frame based on the hydrogen energy reaction kettle, and carrying out the modeling of a micro scale, a mesoscale and a macro scale of the hydrogen energy reaction kettle; performing multi-physical field coupling simulation on the hydrogen energy reaction kettle, including coupling calculation of a flow field, a temperature field, a concentration field and a stress field in an operation environment of the hydrogen energy reaction kettle; performing intelligent optimization simulation based on a multi-scale simulation framework and multi-physics field coupling simulation, wherein the intelligent optimization simulation comprises adaptive grid optimization, non-uniform inlet simulation and two-phase flow simulation; and constructing a digital twin platform, and carrying out system-level dynamic simulation and intelligent control on the hydrogen energy reaction kettle based on the digital twin platform. According to the method, all-around modeling and simulation from a micro scale to a macro scale are realized through a plurality of methods such as a density functional theory, molecular dynamics, a lattice Boltzmann method and computational fluid dynamics.

An information processing device according to an embodiment is provided with at least one memory and at least one processor. The at least one processor: calculates, at each of a plurality of positions in a system to be calculated, a descriptor based on values obtained by convolving results obtained by performing a linear operation on respective eigenfunctions of a plurality of electrons in an equation used in a density functional theory; inputs at least the descriptor to a trained model at each of the plurality of positions and outputs the exchange correlation energy density of each of the plurality of electrons; applies the exchange correlation energy density to the equation at each of the plurality of positions and calculates the eigenfunction of each of the plurality of electrons and the eigenenergy of each of the plurality of electrons; and calculates the energy of the system by using the eigenfunctions and the eigenenergies.

The invention discloses a simulation modeling method and device for a nanoscale device, relates to the technical field of semiconductor modeling and simulation, and aims to solve the problem that efficiency and precision cannot be considered in nanoscale device modeling and simulation in the prior art. The method comprises the steps that key material parameters are extracted from electronic structure basic data of a target nanoscale device, a default material parameter library in TCAD software is corrected based on the key material parameters, and a corrected material parameter library is obtained; electronic structure basic data is obtained based on a density functional theory; based on the corrected material parameter library, optimizing adjustable parameters of a ballistic transport model preset in TCAD software in combination with a transport IV curve to obtain a ballistic transport model after parameter optimization; the transportation IV curve is generated by adopting a quantum transportation method based on an unbalanced Green function in combination with key material parameters; and integrating the key material parameters with the ballistic transport model after parameter optimization, and constructing a simulation parameter library of the target nanoscale device.

The invention relates to a characterization method of a thermal decomposition mechanism of an azo initiator. The characterization method comprises the following steps: (1) carrying out thermal stability analysis on the azo initiator; (2) acquiring microscopic decomposition characteristic data of the azo initiator by using a thermogravimetric-Fourier transform infrared spectroscopy combined technology; (3) constructing a three-dimensional molecular structure model of the azo initiator; (4) calculating the bond dissociation energy of the key covalent bond based on the density functional theory; and (5) the thermal decomposition characteristic temperature, the heat release behavior, the decomposition product and the evolution path of the azo initiator are determined by integrating the experimental data measured by the combination technology and the bond dissociation energy obtained by theoretical calculation, and the complete thermal decomposition mechanism of the azo initiator is clarified. According to the method, the thermal decomposition rule of the azo initiator is disclosed comprehensively and accurately through a technical path of combining experimental analysis and theoretical simulation and verifying macroscopic characteristics and micromechanism, and a key theoretical basis and technical support are provided for preventing and controlling the thermal runaway risk of such substances.

The invention relates to the technical field of information communication particularly suitable for specific application fields, and discloses a machine learning-based ionic liquid screening method for catalyzing CO2 cycloaddition reaction. The method comprises the following steps: constructing an ionic liquid three-dimensional structure database; calculating and generating a three-dimensional electrostatic potential and electron density data field through a density functional theory; voxelizing the data field into a standardized multi-channel three-dimensional tensor; utilizing a three-dimensional convolutional neural network regression model to automatically learn space electron characteristics and predict catalytic activity; and performing high-throughput virtual screening on the candidate library. Through end-to-end learning of the mapping relation between the three-dimensional electronic structure and the catalytic activity of the ionic liquid, the prediction accuracy and the screening efficiency are improved.

The invention provides an iron-sulfur isotope equilibrium fractionation factor calculation method based on a density functional theory. The iron-sulfur isotope equilibrium fractionation factor calculation method comprises the following steps: firstly, constructing initial mineral models of amorphous FeS, cubic FeS, maquinol ore, hematite, hematite and pyrite; the model is optimized through a spin polarization DFT + U method, GGA-PBE functional, OTFG ultra-soft pseudo potential, 400 eV plane wave cutoff energy and 5.0 * 10 <-7 > Hartree self-consistent field convergence standards are selected as calculation parameters, and the optimal Hubbar Ueff value and magnetic sequence arrangement of each mineral are determined; and finally, calculating the simple harmonic vibration frequency of the mineral, and deducing equilibrium fractionation factors (1000ln beta value) of Fe and S isotopes at a specific temperature. According to the method, the theoretical blank of isotope fractionation of the conversion path from amorphous FeS to pyrite is filled up, the data can be used for judging the isotope balance of minerals and tracing the mineralization process, and an important theoretical basis is provided for research on sedimentary diagenesis and ancient ocean redox.

The invention discloses a high-performance biosensor based on a g-C3N4 / TiO2 heterojunction as well as a preparation method and application of the high-performance biosensor, and belongs to the technical field of biosensing and food safety detection. The sensor is constructed by taking a glassy carbon electrode as a substrate and sequentially modifying a g-C3N4 / TiO2 heterojunction composite material and diamine oxidase (DAO). The g-C3N4 / TiO2 heterojunction is prepared through a one-step calcination method, a type II p-n junction structure is formed, photo-generated charge separation and interface electron transfer are effectively promoted, and the conductivity, catalytic activity and enzyme immobilization capacity of the electrode are remarkably improved. The invention discloses a synergistic mechanism of heterojunction interface enhanced histamine selective adsorption and catalytic reaction through density functional theory calculation. The sensor shows excellent detection performance on histamine: the linearity is good in a range of 0.05-10 mM, and the detection limit is as low as 0.075 M; the selectivity is still higher than 93% in the presence of an interferent with ten times of concentration; when the method is applied to detection of actual samples of beef, mutton, fish and chicken, the adding standard recovery rate is 93.60%-101.8%, and the relative standard deviation is smaller than 5%. The sensor has the advantages of high sensitivity, good selectivity, strong anti-interference capability, good reproducibility and the like, and a reliable new method is provided for rapid and accurate screening of histamine in food.

The application discloses a calculation method of a reaction mechanism of cyanamide prepared in an alkaline environment and application thereof in byproduct control, and the calculation method comprises the following steps: step 1, constructing a molecular initial model of a reaction system containing a hydroxyl water molecular cluster, performing structural optimization and vibration analysis tasks on the model by using a density functional theory method, and calculating the molecular configuration to obtain a reasonable configuration without virtual frequency; step 2, searching for a reaction transition state based on the reasonable configuration of step 1, and verifying the reasonableness of the transition state; step 3, calculating the free energy in an alkaline aqueous solution environment, and drawing a potential energy surface diagram to determine the reaction rate control step; and step 4, selecting the reaction calculation hydrogen dissociation energy and hydrogen combination energy values of the reaction rate control step containing an intramolecular hydrogen migration process. The calculation method can simulate and calculate phenomena that are difficult to observe by experimental means, obtain reaction information of each elementary reaction process in an actual reaction, obtain the essential law of the reaction mechanism in the alkaline environment, and provide a theoretical reference for process improvement to reduce byproduct generation and promote the selectivity of the main reaction.

This invention provides a simulation method and application based on the slip ferroelectricity and piezoelectricity of two-dimensional heterolayer materials. The simulation method first constructs a g-C3N4 / graphene heterolayer model, forming various stacking configurations such as AA, AB, and BA. Then, based on density functional theory, structural optimization and electronic structure calculations are performed on the constructed heterolayer model. Based on this, the out-of-plane ferroelectric polarization and in-plane piezoelectric coefficient of the heterolayer under different stacking configurations are solved. Finally, combined with charge transfer characteristics and band structure analysis, the microscopic physical mechanism of the coexistence of slip ferroelectricity and piezoelectric properties of the system is elucidated. This invention can provide a theoretical basis for multifunctional two-dimensional materials through this simulation method, and has broad prospects for applications in memory, sensors, and actuators.

The invention discloses a method for constructing a stable distribution structure of oxygen-containing functional groups on the surface of graphene oxide, the stable distribution structure of the oxygen-containing functional groups on the surface of the graphene oxide can be constructed through density functional theory calculation on the basis of the microcosmic local distribution thermodynamic law of the oxygen-containing functional groups on the surface of the graphene oxide, the construction process is simple and efficient, and the method is suitable for industrial production. The dependence on computing resources is not high, and a scientific and reasonable theoretical structure model can be provided for related theoretical calculation research of the graphene oxide.

The invention provides a biphase composite magnetic material design calculation method and device, equipment and a medium, and relates to the technical field of magnetic materials. The method comprises the following steps: respectively carrying out structure optimization on single-phase unit cells of a soft magnetic phase and a hard magnetic phase to obtain a stable single-phase unit cell structure; combining a soft magnetic phase and a hard magnetic phase based on magnetic performance analysis of a single-phase unit cell structure; and in consideration of atomic bonding, lattice mismatch and orbital hybridization, calculation parameters are set to execute atomic relaxation, and the energy-stable combined unit cell model of the biphase composite magnetic material is obtained. On the basis of the density functional theory, the influence of the interfacial effect and different soft and hard magnetic phase thickness ratios on the magnetic performance in the double-phase composite magnetic material is researched, so that the screening and design process of a novel magnetic material meeting specific function requirements can be remarkably accelerated; and a powerful theoretical basis and a material basis are provided for developing next-generation energy-saving and reliable power electronic equipment.

The invention discloses a nondestructive testing method for structural characteristics and adsorption and permeability of paper, and belongs to the technical field of papermaking engineering. According to three-dimensional reconstruction, a density functional theory and computational fluid mechanics, the structural characteristics and adsorption and permeability of the paper are subjected to lossless characterization. The calculation tools can systematically explore the interaction mechanism of the deacidification agent and the paper on the molecular level and can integrally simulate the permeation process of fluid in the pore structure of the paper, a non-destructive prediction way is provided, and a theoretical basis and a new research method are provided for optimizing selection and formula design of the deacidification agent.

The invention provides an LET microscopic confirmation method and device, electronic equipment and a storage medium, and relates to the technical field of semiconductor data processing, and the method comprises the steps: setting initial conditions of a semiconductor material and charged particles; simulating the movement of the charged particles in the semiconductor material based on a time-dependent density functional theory to obtain a simulation result; and determining the LET according to the simulation result. The accurate setting of the initial condition provides a reliable input basis for the simulation process, and the TDDFT-based simulation process can truly restore the interaction mechanism of the charged particles and the semiconductor material from the microscopic level, thereby avoiding the defect of lack of electronic structure information in the calculation of the traditional empirical formula. And LET is determined through directional analysis of a simulation result, so that the accuracy and scientificity of LET calculation are remarkably improved, and powerful theoretical support is provided for engineering application such as radiation hardening design of semiconductor devices and research and development of radiation protection materials.

The application relates to the field of environmental science and technology, and discloses a fine-source analysis method for atmospheric pollutants combining computational chemistry and isotopes, which comprises the following steps: constructing an isotopic data set, simulating a target pollutant molecular configuration, constructing an isotopic fractionation paradigm equation, correcting local isotopic fractionation, tracing the generation mechanism of a target pollutant in a typical region, and optimizing source analysis of the target pollutant in the typical region. In this way, based on computational chemistry, the density functional theory and the U-B-GM model are coupled, the isotopic fractionation paradigm equation is constructed for a preset reaction path, the specific isotopic fractionation value or fractionation coefficient is accurately simulated in combination with atmospheric environmental parameters during observation, and a local isotopic fractionation correction scheme is established accordingly; the correction scheme is oriented towards fine-source analysis, and can accurately identify the generation mechanism and pollution sources. In this way, the uncertainty of source analysis can be effectively reduced, and fine tracing of the sources of atmospheric pollutants can be realized.

The invention provides a comprehensive molecular simulation optimization method for DMMP and derivatives thereof. The method comprises the following steps: S1, constructing an initial three-dimensional model of DMMP parent molecules and structural variants thereof; s2, performing conformation search on molecules of the component S1 to obtain a low-energy conformation; s3, aiming at the low-energy conformation in the S2, geometric structure optimization is carried out based on a density functional theory, and the stability of the optimized structure is verified through frequency calculation; s4, carrying out electronic structure analysis on the optimized structure passing the stability verification; s5, performing spectrum prediction on the optimized structure passing the stability verification; and S6, based on the results of S4 and S5, predicting the prospect of the structural variant as the flame retardant. According to the method, a reliable theoretical research idea is provided for researching a novel efficient flame retardant and designing a molecular structure by systematically researching the influence of the structural change on the physicochemical properties and flame-retardant efficiency of molecules.

The application discloses a kind of by density functional theory reveals the calculation method of micro-mechanism and selectivity source of palladium catalysis olefin amine 1,2-diarylation reaction, belong to the intersection technical field of organic synthesis and computational chemistry. Including constructing molecular structure;The configuration optimization and calculation are carried out to molecular structure, obtain thermodynamic data;The geometric configuration of intermediate and transition state in each step is calculated, the change of gibbs free energy is obtained, the connection relationship of transition state and corresponding reactant, product is determined;According to thermodynamic data and connection relationship, reaction path diagram is drawn, and reaction mechanism is determined;According to reaction mechanism, the step of determining the selectivity of reaction region, enantioselectivity and chemical selectivity is determined, and selectivity control strategy is analyzed and output. By simulation, the key intermediate and transition state structure of each element step of reaction is determined, the reaction energy barrier of each element step is quantified, the transition state action mechanism determining the selectivity of reaction region, enantioselectivity and chemical selectivity is analyzed in depth, to provide theoretical guidance for the design of high-efficiency catalyst and the optimization of reaction condition.

The present invention discloses a method for optimizing the preparation of positive electrode materials for sodium ion batteries, comprising: using density functional theory to calculate the electronic structure of the positive electrode material, analyzing the reaction mechanism, conductivity and electrochemical reaction kinetics of the positive electrode material; using molecular dynamics to simulate the stability of the positive electrode material under a preset environment, predicting the phase change process of the positive electrode material under different process conditions, and optimizing the preset parameters of the positive electrode material; evaluating the electrochemical performance of the positive electrode material by preset factors through a macroscopic simulation model; using the preset method and the microscopic data of the molecular dynamics simulation as input, passing them to the battery performance simulation of the macroscopic simulation model, optimizing the preset parameters of the positive electrode material through a multi-scale optimization algorithm, and outputting the optimal material formula and process. The present invention provides a method for optimizing the preparation of positive electrode materials for sodium ion batteries, which can couple simulation results of different scales to provide accurate optimization of the preparation of positive electrode materials for sodium ion batteries.

Provided are an electrode having particularly excellent atmospheric stability and electron injection properties, and an organic element using such an electrode. The present invention relates to a thin-film-modified electrode having a layer containing a metal and an organic compound capable of coordinating with the metal, or a layer having a structure in which a layer containing a metal and a layer containing an organic compound capable of coordinating with the metal are sequentially adjacent to each other on an electrode, the thin-film-modified electrode being characterized in that: the thin-film-modified electrode has a thin-film-modified layer having a structure in which a layer containing a metal and a layer containing an organic compound capable of coordinating with the metal are sequentially adjacent to each other; in calculation based on the density functional theory in which a metal is an aluminum atom, when the structure is optimized using a generic function: B3LYP / primary function: 6-31G, the sum of the distances between an atom coordinated with the metal and the aluminum atom in the organic compound is 4.06 or less.

The application discloses a method for improving thermoelectric performance of two-dimensional graphenelike topological material, and belongs to the technical field of new energy materials. The electronic structure parameters of hydrogen-modified material are calculated through the density functional theory, and then the hydrogen-modified material with a suitable structure is screened; then the thermal stability under high temperature is analyzed through AIMD molecular dynamics simulation; the Seebeck coefficient of the target hydrogenated model is calculated through the Boltzmann transport theory; the lattice thermal conductivity of the target hydrogenated model is calculated by using ShengBTE software, the conductivity is calculated by combining BoltzTraP2 code, and the thermoelectric merit value of the material is obtained; the material structure with excellent thermoelectric performance and high-temperature structural stability is obtained through the above calculation, and a reliable path for improving the thermoelectric performance of two-dimensional material is provided. Moreover, the method breaks through the limitations of traditional doping or composite modification methods, is suitable for graphenelike materials, can be popularized to other two-dimensional materials and new semiconductor systems, and has high applicability and foresight.

The invention relates to a two-dimensional TiO2 photocatalytic material with a synergistic defect structure as well as a preparation method and application of the two-dimensional TiO2 photocatalytic material. According to the material, rare earth ion doping and subsurface oxygen vacancies are introduced into a TiO2 two-dimensional lamella, a defect configuration with a synergistic enhancement effect is constructed, and visible light response and carrier separation efficiency are remarkably improved. According to the material, a precursor film is prepared through a sol-gel or sputtering method, and a stable structure is formed in combination with reducing atmosphere heat treatment; the rare earth doping element is Eu, Ce or La, and the doping concentration and defect spacing are controllable. Density functional theory calculation shows that the structure has the advantages of band gap narrowing, H * adsorption free energy optimization and the like, and experimental characterization also proves that the photocatalytic hydrogen production performance of the structure is remarkably superior to that of an unmodified sample. The device has the characteristics of clear structure, controllable process, remarkable performance improvement and the like, and is suitable for the fields of hydrogen production by photolysis of water, pollutant degradation and the like.

The invention discloses a preparation method of an ionizing radiation shielding material. The method specifically comprises the following steps: calculating the mixing enthalpy of a plurality of high-entropy compounds according to a density functional theory so as to screen out alternative high-entropy compounds meeting a preset mixing enthalpy criterion; simulating and predicting the ionizing radiation shielding performance of the alternative high-entropy compound according to Monte Carlo radiation transfer so as to screen out an alternative mixed material meeting a preset shielding performance standard; and preparing the ionizing radiation shielding material according to the alternative mixed material. According to the method, the complete process of screening, predicting and preparing can be achieved in the mode that DFT calculation and MC simulation are combined, and the number of times of experiment trial and error is reduced in the mode that preparation is conducted after mixed enthalpy and performance simulation two-layer screening is conducted on multiple different high-entropy compound metal components at the same time; therefore, the energy consumption and the time consumption of the ionizing radiation shielding material are reduced, and meanwhile, the alternative high-entropy compound can be ensured to have single-phase stability and large-scale synthesis by taking the mixing enthalpy as a constraint.

This invention relates to the field of chemical MOF catalysis technology and discloses a method for high-throughput screening of MOF-catalyzed carbon dioxide cycloaddition catalysts. This method solves the technical challenge of achieving high-throughput material screening in the catalysis field of MOF material design through reasonable feature descriptor selection, reasonable machine learning algorithm selection, and evaluation model. Specifically, this invention utilizes a machine learning program based on density functional theory (DFT) calculations and low-cost Monte Carlo (GCMC) simulations to obtain MOF electronic and structural properties, combined with descriptors of reaction conditions, to establish a machine learning model. The TOF value of the catalyst is selected as the classification criterion to establish a high-throughput screening model. The high throughput in this process is mainly reflected in the reduced computational cost through reasonable descriptor selection, enabling large-scale screening while maintaining computational accuracy. Furthermore, the application of machine learning technology also provides a data analysis solution for MOF catalyst design.

This invention relates to the field of anthocyanin detection technology, specifically to a database of six anthocyanin ion pairs and its establishment method, and a method for identifying six anthocyanins in blueberries based on this database. Under ultra-high performance liquid chromatography / high resolution tandem mass spectrometry (UHPLC / HDMS) conditions, this invention collects the precise mass-to-charge ratios of the precursor ions of the six anthocyanins and the precise mass-to-charge ratios of all their corresponding product ions; using MS-FINDER software, it derives the possible chemical structures of the product ions; finally, it derives the determined chemical structures of the product ions according to DFT density functional theory, ultimately establishing a database of six anthocyanins ion pairs. The identification method of this invention is simple, mainly using ring-fracture ion pairs for judgment. Each of the six anthocyanins has different complementary ion pairs, which can be used for qualitative analysis. The ion pair database of this invention can serve as a basis for non-targeted detection, optimizing the detection steps, improving detection efficiency, and exhibiting high accuracy and sensitivity.

The application provides a first-principle-based X-ray Thomson scattering spectrum simulation method, which decomposes the scattering spectrum of a warm dense matter into an elastic part and an inelastic part based on quantum perturbation theory, wherein the elastic part is calculated by first-principle molecular dynamics and finite-temperature density functional theory, the inelastic part is calculated by a perturbation formula of time-dependent density functional theory, and the calculated elastic part and inelastic part are integrated to obtain a complete X-ray Thomson scattering spectrum of the warm dense matter. The method uses first principles to accurately simulate the internal environment of the warm dense matter, ensures that the finally simulated X-ray Thomson scattering spectrum truly reflects the internal environment of the warm dense matter, facilitates accurate spectrum decomposition operation on the actually measured scattering spectrum, and improves the research reliability of the warm dense matter.

The invention provides a method for designing a ferrite core based on multi-scale analog computation. According to the method, basic parameters of the ferrite material are collected, the electronic structure, the microstructure and the macroscopic magnetic performance of the ferrite material are subjected to analog calculation by combining a time-dependent density functional theory, molecular dynamics simulation and a multi-scale simulation technology of finite element analysis, the structure and components of the ferrite material and the shape structure of a ferrite device are optimized, and the performance of the ferrite device is improved. And the design of high-performance ferrite materials and devices is realized. According to the method, the material design efficiency is improved, the experiment cost is reduced, and the important application value is achieved.